General Information of the Compound
| Compound ID |
CP0463565
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| Compound Name |
(4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12S,16Z,21S)-3-benzyl-6-[(2S)-butan-2-yl]-21-[[(2S)-1-[[2-[[2-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-12,21-dimethyl-2,5,8,11-tetraoxo-9-propan-2-yl-1,4,7,10-tetrazacyclohenicos-16-en-12-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C112H175N33O27
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| Molecular Weight |
2415.836
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@]1(C)CCC\C=C/CCC[C@](C)(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
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| InChI |
InChI=1S/C112H175N33O27/c1-12-63(7)88(141-97(162)77(51-66-32-20-18-21-33-66)136-95(160)75(42-43-86(153)154)133-93(158)72(39-29-47-122-108(115)116)130-85(152)57-128-90(155)80(58-146)139-96(161)76(50-61(3)4)135-92(157)71(129-65(9)149)38-28-46-121-107(113)114)102(167)134-74(41-31-49-124-110(119)120)99(164)144-112(11)45-27-17-15-14-16-26-44-111(10,145-100(165)78(52-67-34-22-19-23-35-67)137-103(168)89(64(8)13-2)142-101(166)87(62(5)6)143-106(112)172)105(171)140-81(59-147)91(156)127-55-83(150)126-56-84(151)131-82(60-148)98(163)132-73(40-30-48-123-109(117)118)94(159)138-79(104(169)170)53-68-54-125-70-37-25-24-36-69(68)70/h14-15,18-25,32-37,54,61-64,71-82,87-89,125,146-148H,12-13,16-17,26-31,38-53,55-60H2,1-11H3,(H,126,150)(H,127,156)(H,128,155)(H,129,149)(H,130,152)(H,131,151)(H,132,163)(H,133,158)(H,134,167)(H,135,157)(H,136,160)(H,137,168)(H,138,159)(H,139,161)(H,140,171)(H,141,162)(H,142,166)(H,143,172)(H,144,164)(H,145,165)(H,153,154)(H,169,170)(H4,113,114,121)(H4,115,116,122)(H4,117,118,123)(H4,119,120,124)/b15-14-/t63-,64-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,87-,88-,89-,111-,112-/m0/s1
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| InChIKey |
RXPCZZRSMJPZEN-HVMYAWAVSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT05534, Relaxin-3 receptor 1
Protein ID: PT06233, Relaxin-3 receptor 2